Scientists map properties of ultra-thin noble metals for cheaper hydrogen production

<p>This paper presents a dataset offering profound insights into the formation and physical properties of two-dimensional (2D) noble metals under various configurations, with a pri-mary focus on their role as catalysts for the hydrogen evo-lution reaction (HER). These data are of significant value to catalysis researchers, materials scientists, and computational chemists, providing them with a detailed understanding of 2D noble metals' behavior as catalysts and enabling advance-ments in their respective studies. The dataset, thoughtfully structured and meticulously documented, comprises five pri-mary sections, each housing distinct content and analyses. It offers a comprehensive view of the substrate-mediated sta-bilization and physical properties of 2D noble metals, includ-ing silver (Ag), gold (Au), iridium (Ir), osmium (Os), palla-dium (Pd), platinum (Pt), rhodium (Rh), and ruthenium (Ru). The substrates utilized include bare Si-face 4H-SiC, buffer layer (BuL), and monolayer epitaxial graphene (MEG). The data collection process involves the use of the SIESTA code for density functional theory (DFT) calculations. The vdW-BH functional is consistently applied in conjunction with a double-zeta polarized (DZP) basis set, known for its reliability in capturing nuanced interactions with noble metals. Param -eters such as an energy shift of 200 meV and a force tol-erance of 0.02 eV/A are meticulously configured for accu- rate results. In-depth structural information, including opti-mized structures in top and side views and Cartesian coordi-nates for various substrate-metal configurations, is a central component of the dataset. These structural details are piv-otal for comprehending the physical properties of 2D noble metals. Furthermore, the dataset encompasses results from charge density difference (CDD) analyses, including cube files, planar-averaged CDD curves, and 3D CDD maps. These analyses provide essential data for understanding the elec-tronic properties of these materials. The dataset also includes outcomes from charge population analyses utilizing Hirsh-feld and Voronoi schemes. These analyses offer insights into structural parameters, Hirshfeld charge magnitudes on 2D metal layers, and various energy-related metrics, further en-hancing the dataset's richness. In addition to structural data, the dataset presents atomic structures in top and side views of free-standing and substrate-supported 2D noble metals af-ter hydrogen adsorption, along with corresponding Cartesian coordinates. Gibbs free energy (AGH*) data for hydrogen ad-sorption on both free-standing and substrate-supported 2D noble metals contribute to the dataset's depth. This meticu-lously curated dataset not only serves as a valuable resource for researchers exploring the properties and behaviors of 2D noble metals but also holds significant reuse potential. Re-searchers can employ this dataset to validate their computa-tional methods and models in catalysis research, enhancing the quality and reliability of their simulations. Furthermore, it serves as a possible educational tool, fostering hands-on learning for students and emerging researchers in the field of computational materials science and catalysis, thereby pro-moting methodological consistency within the scientific com-munity.(c) 2023 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )</p>